N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

C19H25N3O3S2 — CID 9479725

IUPACN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CCCCN2C(=O)CSC2=S)c1
InChIInChI=1S/C19H25N3O3S2/c1-13-7-8-14(2)15(10-13)20-16(23)11-21(3)17(24)6-4-5-9-22-18(25)12-27-19(22)26/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,23)
InChIKeyGUGQDWHEAYVSOH-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.73
Rot. Bonds8

About N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (PubChem CID 9479725) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
PubChem CID9479725
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CCCCN2C(=O)CSC2=S)c1
InChIInChI=1S/C19H25N3O3S2/c1-13-7-8-14(2)15(10-13)20-16(23)11-21(3)17(24)6-4-5-9-22-18(25)12-27-19(22)26/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,23)
InChIKeyGUGQDWHEAYVSOH-UHFFFAOYSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9437755
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
CID 4222600
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975527
2-(4-acetylpiperazin-1-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9033807
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-[(2R,5S)-5-methyloxolan-2-yl]propanamide
CID 97218604
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 8637936
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 17464561
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9319185
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(2-fluorophenyl)-N-methylpropanamide
CID 9427990
2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid
CID 84562924
2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide (CID 9479725) is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide.
What is the SMILES notation for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The canonical SMILES for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCCCN2C(=O)CSC2=S)c1.
What is the InChIKey of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
The InChIKey is GUGQDWHEAYVSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-13-7-8-14(2)15(10-13)20-16(23)11-21(3)17(24)6-4-5-9-22-18(25)12-27-19(22)26/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide?
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide has a molecular weight of 407.56 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide is sourced from PubChem (CID 9479725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).